[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C21H26BrF3N6O2 — CID 170335043

About [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 170335043) has the molecular formula C21H26BrF3N6O2 and a molecular weight of 531.38 g/mol. Its IUPAC name is [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 170335043
• Molecular Formula: C21H26BrF3N6O2
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.13
• IUPAC Name: [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(CCCBr)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C21H26BrF3N6O2/c1-26-18-15(21(23,24)25)13-27-20(29-18)28-16-5-4-14(12-17(16)33-2)19(32)31-10-8-30(9-11-31)7-3-6-22/h4-5,12-13H,3,6-11H2,1-2H3,(H2,26,27,28,29)
• InChIKey: PVDHSOCFERXRPA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 170335043) is [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CNc1nc(Nc2ccc(C(=O)N3CCN(CCCBr)CC3)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is PVDHSOCFERXRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3N6O2/c1-26-18-15(21(23,24)25)13-27-20(29-18)28-16-5-4-14(12-17(16)33-2)19(32)31-10-8-30(9-11-31)7-3-6-22/h4-5,12-13H,3,6-11H2,1-2H3,(H2,26,27,28,29).

What are the key properties of [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 531.38 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 170335043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).